Here is a list of all class members with links to the classes they belong to:
- s -
- s
: contrib_debug_struct
, host_name_struct
, pqrs_struct
, ShellSpecStructWithExtent
, working_directory_struct
- s_base
: YYSTACKDATA
- s_last
: YYSTACKDATA
- s_mark
: YYSTACKDATA
- S_symm
: SCF_general
- same_i_count
: i_j_val_struct
- save()
: LR::VarVector
, SparsePattern
- save_current_fock_as_fprev()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_density_as_prevdens()
: SCF_general
, SCF_restricted
, SCF_unrestricted
- save_final_potential
: SCF::Options
, SCF_general
, SCF_restricted
, SCF_unrestricted
- save_full_matrices_for_matlab
: SCF::Options
, SCF_general
, SCF_restricted
, SCF_unrestricted
- save_matrix_A_now()
: PurificationGeneral< MatrixType >
- save_matrix_now()
: PurificationGeneral< MatrixType >
- save_other_iter_info()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
, PurificationGeneral< MatrixType >
- save_permuted_F_matrix_in_bin
: GetDensFromFock
, SCF::Options
- save_selected_eigenvector_to_file()
: PurificationGeneral< MatrixType >
- saveAtomGridInBox()
: Stream
- saveAtomsRecursively()
: Stream
- saveBatch()
: Stream
- savedPoints
: Stream
, StreamSaveContext
, ThreadInfo
- SavedPrefactor_list
: BoysFunctionManager
- saveThread()
: Stream
- saveToFile()
: Stream
- scalar
: LR::VarVectorProxyOp< MultByS, SwapXY >
- scaledSolidHarmonicPrefactor
: basis_func_poly_struct
- Scan()
: MatAccInvestigator< Treal, Tworker >
- scan_do_invcholfactor_transf
: SCF::Options
- scan_no_of_steps
: SCF::Options
- scan_start_thresh
: SCF::Options
- scan_step_factor
: SCF::Options
- SCF_general()
: SCF_general
- scf_params
: Ergo
- SCF_restricted()
: SCF_restricted
- SCF_step
: GetDensFromFock
- scf_step
: PurificationGeneral< MatrixType >
- SCF_step
: SCF_general
- SCF_timer()
: SCF_timer
- SCF_unrestricted()
: SCF_unrestricted
- scfOptions
: Ergo
- scfopts
: SCF_general
- second
: Functional_
- selective_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set()
: expRule< Treal >
, setFromFullRule< Treal >
- set_cht_matrix_params()
: GetDensFromFock
- set_compute_eigenvectors_in_each_iteration()
: PurificationGeneral< MatrixType >
- set_diagonalization_params()
: GetDensFromFock
- set_eigenvectors_params()
: PurificationGeneral< MatrixType >
- set_eigenvectors_params_basic()
: PurificationGeneral< MatrixType >
- set_eigs_F_ort_prev()
: GetDensFromFock
- set_eigs_Fprev()
: GetDensFromFock
- set_eigvalueErrorLimit()
: GetDensFromFock
- set_gap_expected_lower_bound()
: GetDensFromFock
- set_general_params()
: GetDensFromFock
- set_generate_figures()
: GetDensFromFock
- set_go_back_X_iter_proj_method()
: PurificationGeneral< MatrixType >
- set_init_params()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
, PurificationGeneral< MatrixType >
- set_invCholFactor()
: GetDensFromFock
- set_jump_over_X_iter_proj_method()
: PurificationGeneral< MatrixType >
- set_no_occupied_orbs()
: GetDensFromFock
- set_number_of_eigenvectors_to_compute()
: GetDensFromFock
, PurificationGeneral< MatrixType >
- set_output_homo_and_lumo_eigenvectors()
: GetDensFromFock
- set_overlapMatrix()
: GetDensFromFock
- set_poly()
: Purification_sp2< MatrixType >
, Purification_sp2acc< MatrixType >
- set_projection_method_params()
: GetDensFromFock
- set_puri_compute_eigv_in_each_iteration()
: GetDensFromFock
- set_puri_eig_acc_factor_for_guess()
: GetDensFromFock
- set_purification_create_m_files()
: GetDensFromFock
- set_purification_ignore_failure()
: GetDensFromFock
- set_purification_limits()
: GetDensFromFock
- set_purification_maxmul()
: GetDensFromFock
- set_purification_use_rand_perturbation_for_alleigsint()
: GetDensFromFock
- set_run_shift_and_square_method_on_F()
: GetDensFromFock
- set_save_permuted_F_matrix_in_bin()
: GetDensFromFock
- set_SCF_step()
: GetDensFromFock
- set_spectrum_bounds()
: PurificationGeneral< MatrixType >
, PuriInfo
- set_stats_prefix()
: GetDensFromFock
- set_stopCriterionNormPurification()
: GetDensFromFock
- set_store_all_eigenvalues_to_file()
: GetDensFromFock
- set_subspaceErrorLimit()
: GetDensFromFock
- set_to_zero()
: MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >
, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
, Vector_intrin< Treal, Treg >
, Vector_intrin< Treal, Treal >
- set_truncation_parameters()
: PurificationGeneral< MatrixType >
- set_truncationNormPurification()
: GetDensFromFock
- set_try_eigv_on_next_iteration_if_fail()
: GetDensFromFock
- set_use_acceleration()
: GetDensFromFock
- set_use_diag_on_error()
: GetDensFromFock
- set_use_diag_on_error_guess()
: GetDensFromFock
- set_use_diagonalization()
: GetDensFromFock
- set_use_full_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- set_use_new_stopping_criterion()
: GetDensFromFock
- set_use_prev_vector_as_initial_guess()
: GetDensFromFock
- set_use_purification()
: GetDensFromFock
- set_use_selective_orth()
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAbsTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setAngularFixed()
: RadialGrid
- setAtomList()
: Molecule
- setDipoleOp()
: ErgoOperator
- setDiskMode()
: LR::VarVectorCollection
- setE2diag()
: LR::LRSolver
- setElementsByRule()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
, mat::MatrixGeneral< Treal, Tmatrix >
, mat::MatrixSymmetric< Treal, Tmatrix >
, mat::MatrixTriangular< Treal, Tmatrix >
- setForBox()
: ActiveBfShells
- setFromFull()
: LR::VarVector
- setFromFullRule()
: setFromFullRule< Treal >
- setFromMoleculeFile()
: Molecule
- setFull()
: LR::VarVector
- setMatrixParallelLevel()
: mat::Params
- setNetCharge()
: Molecule
- setNProcs()
: mat::Params
- SetOfDistrsForV()
: SetOfDistrsForV
- SetOfEqSolver()
: LR::SetOfEqSolver
- setOverlappingWith()
: NeighbourList
- setPath()
: mat::FileWritable
- setRelTol()
: mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- setRHS()
: LR::SetOfEqSolver
- setShellRadii()
: ErgoMolInfo
, GridGenMolInfo
, MyMolInfo
- setSize()
: LR::VarVector
, LR::VarVectorCollection
- setup()
: mat::SizesAndBlocks
- sg_disturb_specific_elements
: SCF::Options
- shell_ID
: basisset_shell_struct
, ShellSpecStruct
- shellInfo
: NeighbourList
- shellList
: BasisInfoStruct
, DensitySpecStruct
- shells
: basisset_atom_struct
, ShellTree
- shellTree
: ErgoMolInfo
- ShellTree()
: ShellTree
- shellType
: BasisFuncStruct
, ShellSpecStruct
- shift
: CI::Options
, mat::TC2< Treal, Tmatrix >::Fun
, MatVecMul
- shift_using_prev_density_matrix
: SCF::Options
- shl_bl_cnt
: DftIntegratorBl_
- shlblocks
: DftIntegratorBl_
- shlBlocks
: StreamSaveContext
- sigma
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
, per::Perturbation< Treal, Tmatrix, Tvector >
- SIGMA_HOMO_VEC
: PurificationGeneral< MatrixType >
- SIGMA_LUMO_VEC
: PurificationGeneral< MatrixType >
- sign
: contrib_debug_struct
- simple_blockwise_frob_thresh()
: mat::MatrixSymmetric< Treal, Tmatrix >
- simplePrimitiveIndex
: BasisFuncStruct
- simplePrimitiveList
: BasisInfoStruct
- SingletonForTimings()
: mat::SingletonForTimings
- size()
: Box
, LR::VarVector
, LR::VarVectorCollection
, mat::arn::MatrixTridiagSymmetric< Treal >
, NeighbourList
, RadialScheme
, SparsePattern::Column
, SparsePattern
- size_accTmp
: mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
- size_block_info
: ComplexMatrix
, SCF::MatOptions
- size_packed
: MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Pack< T_rows, T_cols, T_ordering_kernel, T_repetitions >
, MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::Pack< T_rows_block, T_cols_block, T_ordering_block, T_pack_type_kernel >
- sizeList
: ShellSpecStruct
- SizesAndBlocks()
: mat::SizesAndBlocks
- sizeTotal()
: SparsePattern
- skip_H_core
: SCF::Options
- SlaterDetList
: MatVecMul
- smaller
: ShellTree
- SmallMatrix()
: LR::SmallMatrix
- SO_list
: SlaterDet_struct
- solve()
: LR::LRSolver
- SOs_a
: SlaterDet_pair_struct
- SOs_a_pos
: SlaterDet_pair_struct
- SOs_b
: SlaterDet_pair_struct
- SOs_b_pos
: SlaterDet_pair_struct
- sourceIndex
: hermite_conversion_contrib_struct
- sparse_matrix_block_factor_1
: SCF::MatOptions
- sparse_matrix_block_factor_2
: SCF::MatOptions
- sparse_matrix_block_factor_3
: SCF::MatOptions
- sparse_matrix_block_size
: SCF::MatOptions
- sparse_threshold
: SCF::MatOptions
- sparse_threshold_for_S
: SCF::Options
- sparse_threshold_for_Z
: SCF::Options
- SparseMatrix()
: SparseMatrix
- SparseMatrixWrapper()
: SparseMatrixWrapper
- sparsePattern
: compute_grid_thread_func_struct
- SparsePattern()
: SparsePattern
- sparsePattern
: Stream
- spectrum_bounds
: PurificationGeneral< MatrixType >
- spin
: SO_struct
- spin_flip_atom_count
: SCF::Options
- spMatCountList
: distr_org_struct
- spMatElementList
: distr_org_struct
- spMatIdxList
: distr_org_struct
- SquareFuncIntegrator()
: SquareFuncIntegrator
- ssmm()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- ssmm_upper_tr_only()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- ssmmUpperTriangleOnly()
: mat::MatrixSymmetric< Treal, Tmatrix >
- sSub
: LR::LRSolver
- stacksize
: YYSTACKDATA
- start_box_size_debug
: Dft::HiCuGridParams
- start_timer()
: SCF_statistics
- startAtomIndex
: basis_set_range_struct
, BasissetNameRange
- startBox
: compute_grid_thread_func_struct
- startDistance
: MMLimitTable::interaction_matrix_limit_range_struct
- startIndex
: distr_group_struct
, group_struct
, SlaterDet_struct
- startIndexInBoxList
: box_level_struct
- startIndexInMatrix
: ShellSpecStruct
- starting_guess_disturbance
: SCF::Options
- starting_guess_spin_diff
: SCF::Options
- startTimeCPU_sys
: SCF_timer
, Util::TimeMeter
- startTimeCPU_usr
: SCF_timer
, Util::TimeMeter
- startTimeWall
: SCF_timer
, Util::TimeMeter
- Stats()
: mat::FileWritable::Stats
- stats_prefix
: GetDensFromFock
- step()
: mat::arn::Lanczos< Treal, Tmatrix, Tvector >
, mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
, MMLimitTable::interaction_matrix_limit_range_struct
- step_length_giveup
: SCF::Options
- step_length_start
: SCF::Options
- stop()
: SCF_timer
- stop_timer()
: SCF_statistics
- stopCriterionNormPurification
: GetDensFromFock
- stopped_already
: SCF_timer
- stopping_criterion()
: PurificationGeneral< MatrixType >
, PuriInfo
- stopping_criterion_time
: IterationInfo
- store()
: MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >
, MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
- store_all_eigenvalues_to_file
: GetDensFromFock
, SCF::Options
- store_p()
: Vector_intrin< Treal, Treg >
, Vector_intrin< Treal, Treal >
- str
: filename_or_string_struct
, variable
, YYSTYPE
- Stream()
: Stream
- stream
: StreamSaveContext
, ThreadInfo
- StreamSaveContext()
: StreamSaveContext
- subspace_factor_dens
: SCF::Options
- subspace_factor_fock
: SCF::Options
- subspaceErrorLimit
: GetDensFromFock
- subspaceSize
: LR::LRSolver
- sum()
: ComplexMatrix
- summedIntegralList
: JK_contribs_buffer_struct
- swap()
: mat::MatrixHierarchicBase< Treal, Telement >
, mat::ValidPtr< Tobj >
- sy_gershgorin()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_nnz()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_nvalues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sy_trace_ab()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAccumulateWith()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAddValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignDiffFrobNormsLowestLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignFrobNormsLowestLevel()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syAssignFromSparse()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrob()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobDiff()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobSquared()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFrobSquaredDiff()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syFullMatrix()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syGetAllValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syGetValues()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syInch()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symm()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symmetryFlag
: csr_matrix_struct
, K_joblist_thread_struct
- symorth()
: LR::VarVector
- symToNosym()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- symv()
: mat::Vector< Treal, Telement >
, mat::Vector< Treal >
- syRandom()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syRandomZeroStructure()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syrk()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sySetElementsByRule()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sysq()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- sytr_upper_tr_only()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >
- syUpTriFullMatrix()
: mat::Matrix< Treal, Telement >
, mat::Matrix< Treal >